Porphyrin like porous fullerene functionalized with Ga as an effective adsorbent for the removal of methylene blue from wastewater effluent

Removal of dyes is a significant aspect of environmental remediation to ensure clean water and atmosphere. In this study, we report Ga decorated porphyrin like porous fullerene (Ga@C24N24) 24 N 24 ) for effective removal of cationic dye (methylene blue) using density functional theory calculations. The calculations show that the Ga are strongly anchored at the surface of the C 24 N 24 system with stronger binding energies and larger positive charges. The molecular dynamics simulations evince that the Ga@C24N24 24 N 24 are thermally stable and withstand high temperatures as 500K. The application of Ga@C24N24 24 N 24 as adsorbent for the removal of MB dye shows that the dye could strongly adsorbed over the Ga@C24N24 24 N 24 surface with stronger electrostatic covalent bonds and larger adsorption energies (-2.71 and-1.89 eV for MB@Ga-C24N24 24 N 24 from N site and S site) compared to bare C 24 N 24 system. The electron density difference, partial density of states, and atom in molecule analysis give evidence of the presence of stronger electrostatic covalent bonds between the Ga@C24N24 24 N 24 and MB. This stronger bonding leads to the chemisorption of MB over the Ga@C24N24 24 N 24 surface. The maximum uptake capacity analysis shows that the studied adsorbent can successfully adsorbed 6MB molecules. The solvation effect decreases the desorption time of the MB molecules from Ga@C24N24. 24 N 24 . These results show that this study will help the experimentalists to explore the Ga@C24N24 24 N 24 system as a new metalloid doped adsorbent for the removal of toxic pollutants from wastewater.